tert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate

C16H22BrN5O2 — CID 68647817

IUPACtert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc3ncc(Br)n3n2)CC1
InChIInChI=1S/C16H22BrN5O2/c1-16(2,3)24-15(23)21-8-4-7-20(9-10-21)14-6-5-13-18-11-12(17)22(13)19-14/h5-6,11H,4,7-10H2,1-3H3
InChIKeyJULYTXCOZJCGRX-UHFFFAOYSA-N
MW396.29 g/mol
LogP2.94
Rot. Bonds1

About tert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate (PubChem CID 68647817) has the molecular formula C16H22BrN5O2 and a molecular weight of 396.29 g/mol. Its IUPAC name is tert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate
PubChem CID68647817
Molecular FormulaC16H22BrN5O2
Molecular Weight396.29 g/mol
Exact Mass395.10
IUPAC Nametert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc3ncc(Br)n3n2)CC1
InChIInChI=1S/C16H22BrN5O2/c1-16(2,3)24-15(23)21-8-4-7-20(9-10-21)14-6-5-13-18-11-12(17)22(13)19-14/h5-6,11H,4,7-10H2,1-3H3
InChIKeyJULYTXCOZJCGRX-UHFFFAOYSA-N
XLogP2.94
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate
CID 68648101
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate
CID 126689939
tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate
CID 58857766
tert-butyl 4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
CID 102033866
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
tert-butyl 4-(1-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 145108987
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779
tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 91527425
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320
tert-butyl 4-(3-amino-5-bromo-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103518554

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate (CID 68647817) is tert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc3ncc(Br)n3n2)CC1.
What is the InChIKey of tert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is JULYTXCOZJCGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5O2/c1-16(2,3)24-15(23)21-8-4-7-20(9-10-21)14-6-5-13-18-11-12(17)22(13)19-14/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 396.29 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 68647817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).